2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid

C29H30FNO5 — CID 129454128

IUPAC2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid
SMILESCOc1cccc(CCN(CC(=O)O)C(=O)Cc2ccc3c(c2)C[C@](C)(Cc2ccccc2F)O3)c1
InChIInChI=1S/C29H30FNO5/c1-29(17-22-7-3-4-9-25(22)30)18-23-14-21(10-11-26(23)36-29)16-27(32)31(19-28(33)34)13-12-20-6-5-8-24(15-20)35-2/h3-11,14-15H,12-13,16-19H2,1-2H3,(H,33,34)/t29-/m0/s1
InChIKeyCVWVVCDIMYHQGR-LJAQVGFWSA-N
MW491.56 g/mol
LogP4.47
Rot. Bonds10

About 2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid

2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid (PubChem CID 129454128) has the molecular formula C29H30FNO5 and a molecular weight of 491.56 g/mol. Its IUPAC name is 2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid
PubChem CID129454128
Molecular FormulaC29H30FNO5
Molecular Weight491.56 g/mol
Exact Mass491.21
IUPAC Name2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid
SMILESCOc1cccc(CCN(CC(=O)O)C(=O)Cc2ccc3c(c2)C[C@](C)(Cc2ccccc2F)O3)c1
InChIInChI=1S/C29H30FNO5/c1-29(17-22-7-3-4-9-25(22)30)18-23-14-21(10-11-26(23)36-29)16-27(32)31(19-28(33)34)13-12-20-6-5-8-24(15-20)35-2/h3-11,14-15H,12-13,16-19H2,1-2H3,(H,33,34)/t29-/m0/s1
InChIKeyCVWVVCDIMYHQGR-LJAQVGFWSA-N
XLogP4.47
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid (CID 129454128) is 2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid is COc1cccc(CCN(CC(=O)O)C(=O)Cc2ccc3c(c2)C[C@](C)(Cc2ccccc2F)O3)c1.
What is the InChIKey of 2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid?
The InChIKey is CVWVVCDIMYHQGR-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H30FNO5/c1-29(17-22-7-3-4-9-25(22)30)18-23-14-21(10-11-26(23)36-29)16-27(32)31(19-28(33)34)13-12-20-6-5-8-24(15-20)35-2/h3-11,14-15H,12-13,16-19H2,1-2H3,(H,33,34)/t29-/m0/s1.
What are the key properties of 2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid?
2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid has a molecular weight of 491.56 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 129454128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).